N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide

C21H16N4O6 — CID 3396330

IUPACN,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H16N4O6/c26-20(22-15-6-10-17(11-7-15)24(28)29)19(14-4-2-1-3-5-14)21(27)23-16-8-12-18(13-9-16)25(30)31/h1-13,19H,(H,22,26)(H,23,27)
InChIKeyHTVOTKJKUKFDCH-UHFFFAOYSA-N
MW420.38 g/mol
LogP3.86
Rot. Bonds7

About N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide

N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide (PubChem CID 3396330) has the molecular formula C21H16N4O6 and a molecular weight of 420.38 g/mol. Its IUPAC name is N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide.

Molecular Properties

Compound NameN,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
PubChem CID3396330
Molecular FormulaC21H16N4O6
Molecular Weight420.38 g/mol
Exact Mass420.11
IUPAC NameN,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C21H16N4O6/c26-20(22-15-6-10-17(11-7-15)24(28)29)19(14-4-2-1-3-5-14)21(27)23-16-8-12-18(13-9-16)25(30)31/h1-13,19H,(H,22,26)(H,23,27)
InChIKeyHTVOTKJKUKFDCH-UHFFFAOYSA-N
XLogP3.86
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-N-(4-nitrophenyl)-2-phenylacetamide
CID 2828422
2,3-dibromo-N-(4-nitrophenyl)-3-phenylpropanamide
CID 19167834
(2R,3S)-3-bromo-2-chloro-N-(4-nitrophenyl)-3-phenylpropanamide
CID 15533396
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125
2-[(4-nitrophenyl)methylamino]-N,2-diphenylacetamide
CID 60542252
(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
CID 175604373
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886342
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 5298939

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide?
The IUPAC name of N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide (CID 3396330) is N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide.
What is the SMILES notation for N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide?
The canonical SMILES for N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide is O=C(Nc1ccc([N+](=O)[O-])cc1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide?
The InChIKey is HTVOTKJKUKFDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O6/c26-20(22-15-6-10-17(11-7-15)24(28)29)19(14-4-2-1-3-5-14)21(27)23-16-8-12-18(13-9-16)25(30)31/h1-13,19H,(H,22,26)(H,23,27).
What are the key properties of N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide?
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide has a molecular weight of 420.38 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide is sourced from PubChem (CID 3396330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).